Tuesday, November 07, 2006

Tutorial

This tutorial is dedicated to Windows users. Visit SDBD with the following link or, if it doesn't work, search the compound no. 548 (o-dichlorobenzene, C6 H4 Cl2). You find the following table:
Parameter ppm Hz
D(A) 7.366
D(B) 7.110
J(A,A') 0.32
J(A,B) 8.04
J(A,B') 1.54
J(A',B) 1.54
J(A',B') 8.04
J(B,B') 7.45
CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Just because you don't have Mac OS X, there is no reason to download iNMR. If you could run it, you'd create a simulated spectrum with Cmd-N.

First Thing First: select the option "symmetric". This allows us to only specify two of the four hydrogens. Copy the ODCB values as shown in the picture, then click OK. Otherwise, download the corresponding file: odcb.spins. Now you can generate synthetic spectra at any observe frequency. You can use the keyboard or the interactive control (for continuous variation). The pictures show the results at 60 and 300 MHz.

You can also play with the chemical shifts and the coupling constants using the same mechanism.

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